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4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
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ChemBase ID:
195670
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Molecular Formular:
C31H28N2O6
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Molecular Mass:
524.56382
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Monoisotopic Mass:
524.19473663
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2
Canonical SMILES:
CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C31H28N2O6/c1-3-21-16-28(34)39-29-19(2)27(14-13-24(21)29)38-30(35)26(15-22-17-32-25-12-8-7-11-23(22)25)33-31(36)37-18-20-9-5-4-6-10-20/h4-14,16-17,26,32H,3,15,18H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKey:
OSXFVPIJVWDXGO-SANMLTNESA-N
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Cite this record
CBID:195670 http://www.chembase.cn/molecule-195670.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
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IUPAC Traditional name
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4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.075378
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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6.210339
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LogD (pH = 7.4)
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6.210338
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Log P
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6.210339
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Molar Refractivity
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145.8443 cm3
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Polarizability
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57.38141 Å3
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Polar Surface Area
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106.72 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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L-isomer
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent